Monte Carlo simulations of hydrogen adsorption in single-walled carbon nanotubes

Journal of Chemical Physics - Tập 109 Số 12 - Trang 4981-4984 - 1998
Farida Darkrim1, D. Levesque2
1LIMHP Université Paris XIII, Avenue Jean Baptiste Clément, 93430 Villetaneuse, France
2LPTHE Université Paris XI, Bâtiment 211 91405 Orsay, France

Tóm tắt

Within the framework of a study on the properties of carbon nanotubes, a promising new material, we performed numerical simulation of hydrogen adsorption at room temperature in single-walled nanotubes. The structure of this material is favorable to the adsorption phenomenon because of the narrow size distribution of the nanotube diameters, which have dimensions on the order of the range of the carbon attractive interaction. We discuss the influence of the single-walled carbon nanotube diameters on the relative arrangement of carbon atoms and hydrogen molecules within an array of parallel single-walled carbon nanotubes. We also studied the influence on adsorption of the distance between the nearest-neighbor nanotubes.

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Thông tin
Thông tin xuất bản

Journal of Chemical Physics

Tập 109 Số 12

4981-4984

Thông tin tác giả